Information card for entry 7023882

Structure parameters

• Formula: C24 H42 Cu N2 O3
• Calculated formula: C24 H42 Cu N2 O3
• SMILES: [Cu]12(OC(=O)C)Oc3c(C[N]1(C(C)C)CC[N]2(C)C)cc(cc3C(C)(C)C)C(C)(C)C
• Title of publication: Phenol ring nitration induced by the unprecedented reduction of the Cu(ii) centre by nitrogen dioxide.
• Authors of publication: Kumar, Vikash; Kalita, Aswini; Mondal, Biplab
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 46
• Pages of publication: 16264 - 16267
• a: 10.1575 ± 0.0003 Å
• b: 24.1596 ± 0.0008 Å
• c: 11.0644 ± 0.0003 Å
• α: 90°
• β: 103.211 ± 0.003°
• γ: 90°
• Cell volume: 2643.36 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No